Dear Thomas,
Thanks for your reply. I tried the neutral system before the charge one, which
is simulated with Martyna-Tuckerman correction. The good thing is the band gap
could achieve convergence in respect of super cell size. And I found that there
is band gap between band 104 and 105
Dear Yang,
I have no clue how the Martyna-Tuckerman correction works but usually one
has problems with systems having such a large total charge since the total
cell needs to be neutral. Some terms are in fact calculated for a charge
neutral
system resulting in a total potential which has a
Dear QE users:
I try to use QE-6.4.1 to simulate as single molecule. Thesystem
isbuilt in large super cell, and total_charge=-4is added to
input fileleading tocharged system. When I do the convergence test
in term of the super cellsize (20 Angs - 30 Angs), the
variationfor total energy is
